7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

C9H7F3N2O — CID 90167620

IUPAC7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCn1nc(C(F)(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C9H7F3N2O/c1-14-6-5(3-2-4(3)7(6)15)8(13-14)9(10,11)12/h3-4H,2H2,1H3
InChIKeySZQRNAVXJPOFIW-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.74
Rot. Bonds

About 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (PubChem CID 90167620) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.

Molecular Properties

Compound Name7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
PubChem CID90167620
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCn1nc(C(F)(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C9H7F3N2O/c1-14-6-5(3-2-4(3)7(6)15)8(13-14)9(10,11)12/h3-4H,2H2,1H3
InChIKeySZQRNAVXJPOFIW-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The IUPAC name of 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (CID 90167620) is 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.
What is the SMILES notation for 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The canonical SMILES for 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is Cn1nc(C(F)(F)F)c2c1C(=O)C1CC21.
What is the InChIKey of 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The InChIKey is SZQRNAVXJPOFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c1-14-6-5(3-2-4(3)7(6)15)8(13-14)9(10,11)12/h3-4H,2H2,1H3.
What are the key properties of 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one has a molecular weight of 216.16 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is sourced from PubChem (CID 90167620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).